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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C4H10O (Methyl propyl ether)
1A' C2
1910171554
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 INChIKey=VNKYTQGIUYNRMY-UHFFFAOYSA-N
TPSSh/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3300 |
0.6445 |
0.0000 |
|
2.4061 |
-0.2335 |
0.0000 |
| O2 |
-1.2720 |
-0.2932 |
0.0000 |
|
1.2025 |
0.5079 |
0.0000 |
| C3 |
0.0000 |
0.3374 |
0.0000 |
|
0.0581 |
-0.3324 |
0.0000 |
| C4 |
1.0746 |
-0.7430 |
0.0000 |
|
-1.1865 |
0.5468 |
0.0000 |
| C5 |
2.4905 |
-0.1562 |
0.0000 |
|
-2.4802 |
-0.2750 |
0.0000 |
| H6 |
-3.2623 |
0.0746 |
0.0000 |
|
3.2264 |
0.4884 |
0.0000 |
| H7 |
-2.3015 |
1.2897 |
0.8934 |
|
2.4892 |
-0.8740 |
0.8934 |
| H8 |
-2.3015 |
1.2897 |
-0.8934 |
|
2.4892 |
-0.8740 |
-0.8934 |
| H9 |
0.1038 |
0.9857 |
0.8887 |
|
0.0675 |
-0.9888 |
0.8887 |
| H10 |
0.1038 |
0.9857 |
-0.8887 |
|
0.0675 |
-0.9888 |
-0.8887 |
| H11 |
0.9264 |
-1.3793 |
-0.8808 |
|
-1.1501 |
1.1991 |
-0.8808 |
| H12 |
0.9264 |
-1.3793 |
0.8808 |
|
-1.1501 |
1.1991 |
0.8808 |
| H13 |
2.6634 |
0.4670 |
0.8858 |
|
-2.5432 |
-0.9188 |
0.8858 |
| H14 |
2.6634 |
0.4670 |
-0.8858 |
|
-2.5432 |
-0.9188 |
-0.8858 |
| H15 |
3.2437 |
-0.9513 |
0.0000 |
|
-3.3590 |
0.3784 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4137 |
2.3501 |
3.6764 |
4.8865 |
1.0927 |
1.1024 |
1.1024 |
2.6133 |
2.6133 |
3.9338 |
3.9338 |
5.0745 |
5.0745 |
5.7976 |
| O2 |
1.4137 |
|
1.4198 |
2.3894 |
3.7650 |
2.0240 |
2.0889 |
2.0889 |
2.0781 |
2.0781 |
2.6054 |
2.6054 |
4.1050 |
4.1050 |
4.5634 |
| C3 |
2.3501 |
1.4198 |
|
1.5238 |
2.5390 |
3.2729 |
2.6461 |
2.6461 |
1.1049 |
1.1049 |
2.1403 |
2.1403 |
2.8099 |
2.8099 |
3.4903 |
| C4 |
3.6764 |
2.3894 |
1.5238 |
|
1.5327 |
4.4133 |
4.0408 |
4.0408 |
2.1727 |
2.1727 |
1.0967 |
1.0967 |
2.1847 |
2.1847 |
2.1791 |
| C5 |
4.8865 |
3.7650 |
2.5390 |
1.5327 |
| 5.7575 |
5.0845 |
5.0845 |
2.7911 |
2.7911 |
2.1721 |
2.1721 |
1.0968 |
1.0968 |
1.0951 |
| H6 |
1.0927 |
2.0240 |
3.2729 |
4.4133 |
5.7575 |
| 1.7882 |
1.7882 |
3.5987 |
3.5987 |
4.5205 |
4.5205 |
6.0044 |
6.0044 |
6.5864 |
| H7 |
1.1024 |
2.0889 |
2.6461 |
4.0408 |
5.0845 |
1.7882 |
| 1.7868 |
2.4244 |
3.0089 |
4.5486 |
4.1884 |
5.0326 |
5.3379 |
6.0472 |
| H8 |
1.1024 |
2.0889 |
2.6461 |
4.0408 |
5.0845 |
1.7882 |
1.7868 |
| 3.0089 |
2.4244 |
4.1884 |
4.5486 |
5.3379 |
5.0326 |
6.0472 |
| H9 |
2.6133 |
2.0781 |
1.1049 |
2.1727 |
2.7911 |
3.5987 |
2.4244 |
3.0089 |
| 1.7775 |
3.0661 |
2.5040 |
2.6117 |
3.1575 |
3.7948 |
| H10 |
2.6133 |
2.0781 |
1.1049 |
2.1727 |
2.7911 |
3.5987 |
3.0089 |
2.4244 |
1.7775 |
| 2.5040 |
3.0661 |
3.1575 |
2.6117 |
3.7948 |
| H11 |
3.9338 |
2.6054 |
2.1403 |
1.0967 |
2.1721 |
4.5205 |
4.5486 |
4.1884 |
3.0661 |
2.5040 |
| 1.7616 |
3.0899 |
2.5350 |
2.5157 |
| H12 |
3.9338 |
2.6054 |
2.1403 |
1.0967 |
2.1721 |
4.5205 |
4.1884 |
4.5486 |
2.5040 |
3.0661 |
1.7616 |
| 2.5350 |
3.0899 |
2.5157 |
| H13 |
5.0745 |
4.1050 |
2.8099 |
2.1847 |
1.0968 |
6.0044 |
5.0326 |
5.3379 |
2.6117 |
3.1575 |
3.0899 |
2.5350 |
| 1.7717 |
1.7700 |
| H14 |
5.0745 |
4.1050 |
2.8099 |
2.1847 |
1.0968 |
6.0044 |
5.3379 |
5.0326 |
3.1575 |
2.6117 |
2.5350 |
3.0899 |
1.7717 |
| 1.7700 |
| H15 |
5.7976 |
4.5634 |
3.4903 |
2.1791 |
1.0951 |
6.5864 |
6.0472 |
6.0472 |
3.7948 |
3.7948 |
2.5157 |
2.5157 |
1.7700 |
1.7700 |
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Maximum atom distance is 6.5864Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.076 |
|
O2 |
C3 |
C4 |
108.474 |
|
C3 |
C4 |
C5 |
112.337 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.014 |
|
O2 |
C1 |
H7 |
111.648 |
|
O2 |
C1 |
H8 |
111.648 |
|
O2 |
C3 |
H9 |
110.167 |
|
O2 |
C3 |
H10 |
110.167 |
|
C3 |
C4 |
H11 |
108.425 |
|
C3 |
C4 |
H12 |
108.425 |
|
C4 |
C3 |
H9 |
110.472 |
|
C4 |
C3 |
H10 |
110.472 |
|
C4 |
C5 |
H13 |
111.296 |
|
C4 |
C5 |
H14 |
111.296 |
|
C4 |
C5 |
H15 |
110.943 |
|
C5 |
C4 |
H11 |
110.303 |
|
C5 |
C4 |
H12 |
110.303 |
|
H6 |
C1 |
H7 |
109.102 |
|
H6 |
C1 |
H8 |
109.102 |
|
H7 |
C1 |
H8 |
108.275 |
|
H9 |
C3 |
H10 |
107.092 |
|
H11 |
C4 |
H12 |
106.866 |
|
H13 |
C5 |
H14 |
107.730 |
|
H13 |
C5 |
H15 |
107.702 |
|
H14 |
C5 |
H15 |
107.702 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.